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- W2055207908 abstract "The millimeterwave spectra of F210BOH and F211BOH (difluorohydroxyborane) have been measured in their ground vibrational state. Accurate rotational and centrifugal distortion constants have been determined. The equilibrium geometry and anharmonic force fields have been calculated at the CCSD(T) level of theory. The ab initio centrifugal distortion constants and rotation–vibration interaction constants are compared to the experimental values. Some discrepancies are found and discussed. Particularly, it is explained why the semi-experimental structure is not reliable. The best equilibrium structure is: re(BFcis) = 132.29 pm, re(BFtrans) = 131.29 pm, re(BO) = 134.48 pm, re(OH) = 95.74 pm, ∠e(FBF) = 118.36°, ∠e(FcisBO) = 122.25°, and ∠e(BOH) = 113.14°." @default.
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- W2055207908 date "2004-11-01" @default.
- W2055207908 modified "2023-10-03" @default.
- W2055207908 title "Ground-state constants, ab initio anharmonic force field, and equilibrium structure of F2BOH" @default.
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- W2055207908 doi "https://doi.org/10.1016/j.jms.2004.06.009" @default.
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